[Wien] How to make case.klist_band

[koitzsch]

The most convenient way is to use the program XCrysDen
http://www.xcrysden.org. It can be interfaced with Wien and is very useful
if you want to calculate the band structure along high symmetry directions
in some Brillouin zone because it generates the klist in terms of your
reciprocal lattice vectors.
The line

W            40   20    0   40  2.0-0.5 1.5       Template for fcc structure

means that you calculate your eigenvalues at point W, which is at (1,0.5,0)
you specify it with a denominator 40 :=   (40,20,0). So first three numbers
are kx,ky,kz then the denominator. The weight of the kpoint 2.0 is only
important for scf cycles, in your case for bandstructurs you can ignore it.
The energy window in which the kpoints are searched is given by -0.5 to 1.5
Ry. If you dont specify something else, the other kpoints are treated with
the same energy window.


Best Regards

Christian Koitzsch
University of Neuchatel
Dep. of Physics
Switzerland

PS.: Take a look on the mailing list archives on the wien2k web site, other
people have already responded to that question in the past.


----- Original Message ----- 
From: "wangguo " <wangguottkl at eyou.com>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, April 18, 2004 3:53 PM
Subject: [Wien] How to make case.klist_band


> Dear,
> I am trying to calculate the band structure of some materials.
> But only fcc.klist hcp.klist and simple_cubic.klist can be found in
> SRC_templates.
> How can I make such klist for other space groups, such as 14_P21/c,
62_Pnma?
> Further more, what does the figure mean in the klist?
>
> W            40   20    0   40  2.0-0.5 1.5       Template for fcc
structure
>
> Thank You Very Much For Your Replying!
>
>
>
>
>
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